ID: ALA314177
Chembl Id: CHEMBL314177
Cas Number: 153871-09-1
PubChem CID: 10220920
Max Phase: Preclinical
Molecular Formula: C8H10BrNO2S
Molecular Weight: 264.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC(CC(=O)O)c1ccc(Br)s1
Standard InChI: InChI=1S/C8H10BrNO2S/c9-7-2-1-6(13-7)5(4-10)3-8(11)12/h1-2,5H,3-4,10H2,(H,11,12)
Standard InChI Key: AGSZIPFOQSAPON-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 264.14 | Molecular Weight (Monoisotopic): 262.9616 | AlogP: 2.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: 9.59 | CX LogP: -0.54 | CX LogD: -0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.87 | Np Likeness Score: -0.45 |
| 1. Berthelot P, Vaccher C, Flouquet N, Debaert M, Luyckx M, Brunet C.. (1991) 3-Thienyl- and 3-furylaminobutyric acids. Synthesis and binding GABAB receptor studies., 34 (8): [PMID:1652022] [10.1021/jm00112a033] |
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